EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	803BHY7QWU
EPA CompTox	DTXSID1058769

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

803BHY7QWU

EPA CompTox

DTXSID1058769


InChI Key	LISFMEBWQUVKPJ-UHFFFAOYSA-N
Smiles	O=c1[nH]c2c(cccc2)cc1
InChI	InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

InChI Key

LISFMEBWQUVKPJ-UHFFFAOYSA-N

Smiles

O=c1[nH]c2c(cccc2)cc1

InChI

InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)

Property Name	Value
Molecular Formula	C9H7N1O1
Molecular Weight	145.05
AlogP	1.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	33.12
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H7N1O1

Molecular Weight

145.05

AlogP

1.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

33.12

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	59-31-4
NORMAN SUSDAT
FDA SRS	803BHY7QWU
PubChem	6038
ChemSpider	5816.0

Resources

Reference

CAS NUMBER

59-31-4

NORMAN SUSDAT

FDA SRS

803BHY7QWU

PubChem

6038

ChemSpider

5816.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2(1H)-QUINOLINONE

Structure

Physicochemical Descriptors

Cross References